All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -4.82 | -3.8619 | -2.65 | -1.6891 |
| 2 | 3.89 | 5.9178 | 3.35 | 5.3788 |
| 3 | -0.65 | 1.8964 | 0.55 | 3.1012 |
| 4 | -4.41 | -0.5280 | -3.87 | 0.0138 |
| 5 | -17.49 | -10.4822 | -17.60 | -10.5866 |
| 6 | -9.06 | 0.8990 | -9.00 | 0.9556 |
| 7 | -20.01 | 0.1196 | -21.68 | -1.5523 |
| 8 | -27.41 | -2.0379 | -28.12 | -2.7470 |
| 9 | -27.75 | -1.3314 | -27.74 | -1.3224 |
| 10 | -28.46 | -1.6057 | -29.04 | -2.1874 |
| 11 | -12.20 | 14.1323 | -11.18 | 15.1456 |
| 12 | -26.78 | 2.4480 | -27.26 | 1.9699 |
| 13 | -29.91 | 2.8220 | -31.82 | 0.9102 |
| 14 | -38.27 | -4.3635 | -38.94 | -5.0333 |
| 15 | -41.39 | -2.5178 | -41.44 | -2.5653 |
| 16 | -48.35 | -1.2730 | -49.30 | -2.2231 |
| 17 | -47.51 | 0.9115 | -47.88 | 0.5410 |
| 18 | -58.58 | 1.8857 | -58.45 | 2.0210 |
| 19 | -66.13 | -1.3540 | -66.23 | -1.4544 |
| 20 | -63.33 | 5.3889 | -63.21 | 5.5054 |
| 21 | -66.96 | 13.7780 | -66.83 | 13.9118 |
| 22 | -111.05 | -1.9930 | -112.24 | -3.1768 |
| 23 | -133.17 | 1.1187 | -133.17 | 1.1213 |
| 24 | -146.90 | 4.6707 | -149.81 | 1.7608 |
| 25 | -212.09 | 0.6089 | -212.06 | 0.6378 |
| MD | 1.01 | 0.74 | ||
| MAD | 3.52 | 3.50 | ||
| RMSD | 5.16 | 5.24 | ||